| 细胞色素P450BM3催化正十六烷动力学计算 |
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| 引用本文： | 姚学峰,宋怡铃.细胞色素P450BM3催化正十六烷动力学计算[J].生物信息学,2011,9(2):134-137. |
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| 作者姓名： | 姚学峰 宋怡铃 |
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| 作者单位： | 北京航空航天大学,生物与医学工程学院,北京,100191 |
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| 摘 要： | 细胞色素P450 BM3作为烷烃羟基化酶,能催化正链烷烃,已被广发研究和应用.利用动力学模拟软件对BM3酶与烷烃底物复合物进行构象、酶的活性位点以及结合能的预测,并通过模拟水以及离子环境下对复合物的影响,从能量及构象位移的角度阐述BM3酶与底物结合的机理,从而用分子动力学观点来解释细胞色素P450催化烷烃机理.用Auto dock等软件将BM3与十六烷对接,发现底物C16与铁原子间距为7.57 ?,并发现与底物结合的活性位点关键残基:ALA 330,ALA 74,SER 72,GLN 73,ALA328,LEU 188,LEU 437.经Gromacs动力学模拟步长为1 ns,温度在298 K,压力为常压1.0,复合物结合稳定.
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| 关 键 词： | 细胞色素P450 BM3 正十六烷 底物结合动力学 分子动力学模拟 |
Binding Dynamics calculation for Cytochrome P450 BM-3 Catalyzing n-hexadecane |
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| YAO Xue-feng,SONG Yi-ling.Binding Dynamics calculation for Cytochrome P450 BM-3 Catalyzing n-hexadecane[J].China Journal of Bioinformation,2011,9(2):134-137. |
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| Authors: | YAO Xue-feng SONG Yi-ling |
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| Institution: | YAO Xue-feng,SONG Yi-ling*(School of Biological Science & Medical Engineering,Beihang University,Beijing 100191,China) |
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| Abstract: | n-alkane could be catalyzed by monooxygenases cytochrome P450 BM-3 as a n-alkane hydroxylase.Recently,BM3 has been widely engineered on industry application.Complex of ligand and enzyme will be studied by molecular dynamic stimulation method in ions and water environment.It will be discussed from point of energy changed and configuration transformed.Binding energy will be predicted by AUTODOCK 4.0.The mechanism of n-alkane catalyzed by cytochrome P450 will be proposed in molecular dynamic view.As a result,a... |
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| Keywords: | cytochrome P450 BM3 n-hexadecane binding calculation molecular dynamic stimulation |
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